RISM-MOL-3D

* Fast 3DRISM calculations
* Solvation Free Energy and Partial Molar Volume calculations


Documentation:

The Program is Open Source
Please, read the license file:

Download the program & source code:

• HOW TO CALCULATE Solvation Free Energy **

0) download

1) unpack
tar -xzf rism-mol-tools_2012_10_25.tar.gz

2) go to the folder
cd rism-mol-tools_2012_10_25

3) setup paths
export PATH=$PATH:$(pwd)
echo 'export PATH=$PATH:'$(pwd) >> .bashrc

4) create solvent files


assignSolventFF water.composition > water.rism
createSlv water.composition water.rism > water.slv
createOmega water.composition > waterOmega.txt

5) create solute input

Simplest example:
echo 0 0 0 3.5 0.15 0 >file.rism

(first 3 columns - coordinates (Angstr), 4th - sigma (Angstr), 5th -epsilon (kcal/mol), 6th - charge (e))

More complicated: if you have pdb or xyz file (for example file.pdb), type
coors2pat file.pdb > file.pat
assignAtomTypes file.pat oplsaa.ff > file.at
createRismInput file.pdb file.at oplsaa.ff > file.rism


6) run 3DRISM
multiGridMain parameters_fast.txt 'SoluteStructureFile="file.rism";'


7) calculate solvation free energy

calculateFreeEnergySimple file_in_water_

NOTE: if you want to run 3DRISM form other folder, you will need:
1) to copy water.slv to that folder
2) to copy parameters_fast.txt to that folder
3) to modify parameters_fast.txt to put full paths to the files at lines:
SolventOmegaFile="(full path to your RISM-MOL-Tools instalation)/waterOmega.txt";
SolventRDFsFile="(full path to your RISM-MOL-Tools instalation)/waterRDFs.txt";